(906aa9a0) · Commits · 郑智淋 / lammps

doc/Section_history.html

+2 −3

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		@@ -31,11 +31,10 @@ GranFlow for granular materials.
		are being worked on; some haven't been implemented because of lack of
		time or interest; others are just a lot of work!
		</P>
		<UL><LI>Monte Carlo bond-swapping for polymers (was in Fortran LAMMPS)
		<LI>torsional shear boundary conditions and temperature calculation
		<LI>NPT with changing box shape (Parinello-Rahman)
		<UL><LI>NPT with changing box shape (Parinello-Rahman)
		<LI>bond creation potentials
		<LI>long-range point dipole solver
		<LI>torsional shear boundary conditions and temperature calculation
		<LI>charge equilibration
		<LI>ReaxFF force field from Bill Goddard's group
		</UL>

doc/Section_history.txt

+1 −2

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		@@ -28,11 +28,10 @@ These are new features we'd like to eventually add to LAMMPS. Some
		are being worked on; some haven't been implemented because of lack of
		time or interest; others are just a lot of work!

		Monte Carlo bond-swapping for polymers (was in Fortran LAMMPS)
		torsional shear boundary conditions and temperature calculation
		NPT with changing box shape (Parinello-Rahman)
		bond creation potentials
		long-range point dipole solver
		torsional shear boundary conditions and temperature calculation
		charge equilibration
		ReaxFF force field from Bill Goddard's group :ul

doc/Section_intro.html

+9 −3

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		@@ -134,7 +134,7 @@ commands)
		<LI> water potentials: TIP3P, TIP4P, SPC
		<LI> implicit solvent potentials: hydrodynamic lubrication, Debye
		<LI> long-range Coulombics and dispersion: Ewald, PPPM (similar to particle-mesh Ewald), Ewald/N for long-range Lennard-Jones
		<LI> CHARMM, AMBER, OPLS force-field compatibility
		<LI> CHARMM, AMBER, OPLS, GROMACS, force-field compatibility
		</UL>
		<H4>Creation of atoms:
		</H4>
		@@ -155,13 +155,13 @@ commands)
		<LI> orthogonal or non-orthogonal (triclinic symmetry) simulation domains
		<LI> constant NVE, NVT, NPT, NPH integrators
		<LI> thermostatting options for groups and geometric regions of atoms
		<LI> pressure control via Nose/Hoover barostatting in 1 to 3 dimensions
		<LI> pressure control via Nose/Hoover or Berendsen barostatting in 1 to 3 dimensions
		<LI> simulation box deformation (tensile and shear)
		<LI> harmonic (umbrella) constraint forces
		<LI> independent or coupled rigid body integration
		<LI> SHAKE bond and angle constraints
		<LI> walls of various kinds
		<LI> targeted molecular dynamics (TMD) constraints
		<LI> targeted molecular dynamics (TMD) and steered molecule dynamics (SMD) constraints
		<LI> non-equilibrium molecular dynamics (NEMD)
		<LI> variety of additional boundary conditions and constraints
		</UL>
		@@ -455,6 +455,12 @@ the list.


		<DIV ALIGN=center><TABLE BORDER=1 >
		<TR><TD >fix smd for steered MD </TD><TD > Axel Kohlmeyer (U Penn)</TD></TR>
		<TR><TD >GROMACS pair potentials </TD><TD > Mark Stevens (Sandia)</TD></TR>
		<TR><TD >lmp2vmd tool </TD><TD > Axel Kohlmeyer (U Penn)</TD></TR>
		<TR><TD >compute group/group </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>
		<TR><TD >CG-CMM user package for coarse-graining </TD><TD > Axel Kohlmeyer (U Penn)</TD></TR>
		<TR><TD >cosine/delta angle potential </TD><TD > Axel Kohlmeyer (U Penn)</TD></TR>
		<TR><TD >VIM editor add-ons for LAMMPS input scripts </TD><TD > Gerolf Ziegenhain</TD></TR>
		<TR><TD >pair lubricate </TD><TD > Randy Schunk (Sandia)</TD></TR>
		<TR><TD >compute ackland/atom </TD><TD > Gerolf Zeigenhain</TD></TR>

doc/Section_intro.txt

+9 −3

Original line number	Diff line number	Diff line
		@@ -136,7 +136,7 @@ commands)
		implicit solvent potentials: hydrodynamic lubrication, Debye
		long-range Coulombics and dispersion: Ewald, \
		PPPM (similar to particle-mesh Ewald), Ewald/N for long-range Lennard-Jones
		CHARMM, AMBER, OPLS force-field compatibility :ul
		CHARMM, AMBER, OPLS, GROMACS, force-field compatibility :ul

		Creation of atoms: :h4
		("read_data"_read_data.html, "lattice"_lattice.html,
		@@ -155,13 +155,13 @@ Ensembles, constraints, and boundary conditions: :h4
		orthogonal or non-orthogonal (triclinic symmetry) simulation domains
		constant NVE, NVT, NPT, NPH integrators
		thermostatting options for groups and geometric regions of atoms
		pressure control via Nose/Hoover barostatting in 1 to 3 dimensions
		pressure control via Nose/Hoover or Berendsen barostatting in 1 to 3 dimensions
		simulation box deformation (tensile and shear)
		harmonic (umbrella) constraint forces
		independent or coupled rigid body integration
		SHAKE bond and angle constraints
		walls of various kinds
		targeted molecular dynamics (TMD) constraints
		targeted molecular dynamics (TMD) and steered molecule dynamics (SMD) constraints
		non-equilibrium molecular dynamics (NEMD)
		variety of additional boundary conditions and constraints :ul

		@@ -441,6 +441,12 @@ the list.

		:link(sjp,http://www.cs.sandia.gov/~sjplimp)

		fix smd for steered MD : Axel Kohlmeyer (U Penn)
		GROMACS pair potentials : Mark Stevens (Sandia)
		lmp2vmd tool : Axel Kohlmeyer (U Penn)
		compute group/group : Naveen Michaud-Agrawal (Johns Hopkins U)
		CG-CMM user package for coarse-graining : Axel Kohlmeyer (U Penn)
		cosine/delta angle potential : Axel Kohlmeyer (U Penn)
		VIM editor add-ons for LAMMPS input scripts : Gerolf Ziegenhain
		pair lubricate : Randy Schunk (Sandia)
		compute ackland/atom : Gerolf Zeigenhain

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